7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine

C49H55N3O — CID 102597851

IUPAC7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C49H55N3O/c1-6-8-10-18-32-49(33-19-11-9-7-2)44-34-37(47-51-50-46(53-47)36-24-27-38(28-25-36)48(3,4)5)26-30-42(44)43-31-29-41(35-45(43)49)52(39-20-14-12-15-21-39)40-22-16-13-17-23-40/h12-17,20-31,34-35H,6-11,18-19,32-33H2,1-5H3
InChIKeyRYHIAEQFCSKKPO-UHFFFAOYSA-N
MW702.00 g/mol
LogP14.38
Rot. Bonds15

About 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine

7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine (PubChem CID 102597851) has the molecular formula C49H55N3O and a molecular weight of 702.00 g/mol. Its IUPAC name is 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine.

Molecular Properties

Compound Name7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
PubChem CID102597851
Molecular FormulaC49H55N3O
Molecular Weight702.00 g/mol
Exact Mass701.43
IUPAC Name7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C49H55N3O/c1-6-8-10-18-32-49(33-19-11-9-7-2)44-34-37(47-51-50-46(53-47)36-24-27-38(28-25-36)48(3,4)5)26-30-42(44)43-31-29-41(35-45(43)49)52(39-20-14-12-15-21-39)40-22-16-13-17-23-40/h12-17,20-31,34-35H,6-11,18-19,32-33H2,1-5H3
InChIKeyRYHIAEQFCSKKPO-UHFFFAOYSA-N
XLogP14.38
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.00
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-N',2-N',7-N',7-N'-tetraphenyl-9,9'-spirobi[fluorene]-2',7'-diamine;dichloromethane
CID 139089806
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
9,9-dibutyl-7-[9,9-dibutyl-7-[9,9-dibutyl-7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]fluoren-2-yl]fluoren-2-yl]-N,N-diphenylfluoren-2-amine
CID 102039010
2-(4-tert-butylphenyl)-5-[4-[7-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
CID 102451900
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
2-[9,9-dihexyl-7-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)fluoren-2-yl]-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 58755769
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine?
The IUPAC name of 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine (CID 102597851) is 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine.
What is the SMILES notation for 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine?
The canonical SMILES for 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine is CCCCCCC1(CCCCCC)c2cc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine?
The InChIKey is RYHIAEQFCSKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O/c1-6-8-10-18-32-49(33-19-11-9-7-2)44-34-37(47-51-50-46(53-47)36-24-27-38(28-25-36)48(3,4)5)26-30-42(44)43-31-29-41(35-45(43)49)52(39-20-14-12-15-21-39)40-22-16-13-17-23-40/h12-17,20-31,34-35H,6-11,18-19,32-33H2,1-5H3.
What are the key properties of 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine?
7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine has a molecular weight of 702.00 g/mol, XLogP of 14.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine is sourced from PubChem (CID 102597851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).